1,5-diethyl (2S)-2-aminopentanedioate hydrochloride

• ChemBase ID: 104788
• Molecular Formular: C9H18ClNO4
• Molecular Mass: 239.69652
• Monoisotopic Mass: 239.09243574
• SMILES: Cl.CCOC(=O)CC[C@H](N)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC[C@@H](C(=O)OCC)N.Cl
• InChI: InChI=1S/C9H17NO4.ClH/c1-3-13-8(11)6-5-7(10)9(12)14-4-2;/h7H,3-6,10H2,1-2H3;1H/t7-;/m0./s1
• InChIKey: WSEQLMQNPBNMSL-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl (2S)-2-aminopentanedioate hydrochloride
• IUPAC Traditional name: 1,5-diethyl (2S)-2-aminopentanedioate hydrochloride
• Synonyms: L-Glutamic acid diethyl ester hydrochloride; L-Glutamic acid diethyl ester hydrochloride; Diethyl L-glutamate; L-GLUTAMIC ACID DIETHYL ESTER; DIETHYL L-GLUTAMATE; L-谷氨酸二乙酯 盐酸盐

Database IDs

• CAS Number: 1118-89-4
• EC Number: 214-270-4
• MDL Number: MFCD00012509
• Beilstein Number: 3597595
• PubChem SID: 162093297; 24858729
• PubChem CID: 73960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7848333
• LogD (pH = 7.4): -0.21837899
• Log P: 0.073542
• Molar Refractivity: 50.3231 cm^3
• Polarizability: 20.423367 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C(lit.); 113-115 °C
• Optical Rotation: [α]18/D +22°, c = 1 in H2O; [α]20/D +22±1°, c = 5% in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (AT); 97%; 98%
• Grade: puriss.
• Linear Formula: C2H5OCOCH2CH2CH(NH2)COOC2H5 · HCl

DETAILS

MP Biomedicals - 05205144

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157216

Hydrochloride
Crystalline

Sigma Aldrich - G9378

Biochem/physiol Actions
Nonselective agonist at excitatory amino acid receptors.

Sigma Aldrich - 309346

Packaging
5, 25 g in glass bottle